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Chemical ID: 6667868
Chemical ID:
6667868
Name [?]:
3-(2-chloro-5-nitro-phenyl)-1-(p-tolyl)prop-2-en-1-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C=Cc2cc(ccc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H12ClNO3/c1-11-2-4-12(5-3-11)16(19)9-6-13-10-14(18(20)21)7-8-15(13)17/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,11,15,16,10,13,2,5,12,14,17,8,18,19,9,20,21/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:21nCCCCCCCCOCCCCCCCCClN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.44929 |
Area: | 490.737 |
Solvation: | -6.81913 |
Coulombic: | -23.017 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 301.724 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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